3-[[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]methyl]benzamide

C22H26F3N5O — CID 111234077

IUPAC3-[[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1cccc(C(N)=O)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H26F3N5O/c1-2-27-21(28-15-16-5-3-6-17(13-16)20(26)31)30-11-9-29(10-12-30)19-8-4-7-18(14-19)22(23,24)25/h3-8,13-14H,2,9-12,15H2,1H3,(H2,26,31)(H,27,28)
InChIKeyKQTSSRUQHCZVJE-UHFFFAOYSA-N
MW433.48 g/mol
LogP3.09
Rot. Bonds5

About 3-[[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]methyl]benzamide

3-[[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]methyl]benzamide (PubChem CID 111234077) has the molecular formula C22H26F3N5O and a molecular weight of 433.48 g/mol. Its IUPAC name is 3-[[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]methyl]benzamide
PubChem CID111234077
Molecular FormulaC22H26F3N5O
Molecular Weight433.48 g/mol
Exact Mass433.21
IUPAC Name3-[[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1cccc(C(N)=O)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H26F3N5O/c1-2-27-21(28-15-16-5-3-6-17(13-16)20(26)31)30-11-9-29(10-12-30)19-8-4-7-18(14-19)22(23,24)25/h3-8,13-14H,2,9-12,15H2,1H3,(H2,26,31)(H,27,28)
InChIKeyKQTSSRUQHCZVJE-UHFFFAOYSA-N
XLogP3.09
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]benzamide
CID 110955462
3-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 109378825
ethyl 4-[N'-[(3-carbamoylphenyl)methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111162722
3-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111238354
N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234188
N-[2-[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide
CID 111233927
3-[[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111186499
3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111132638
N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234156
N-ethyl-N'-(2-methylsulfonylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111233954
3-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111267750
N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234200

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]methyl]benzamide?
The IUPAC name of 3-[[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]methyl]benzamide (CID 111234077) is 3-[[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]methyl]benzamide.
What is the SMILES notation for 3-[[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]methyl]benzamide?
The canonical SMILES for 3-[[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]methyl]benzamide is CCN/C(=N\Cc1cccc(C(N)=O)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]methyl]benzamide?
The InChIKey is KQTSSRUQHCZVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O/c1-2-27-21(28-15-16-5-3-6-17(13-16)20(26)31)30-11-9-29(10-12-30)19-8-4-7-18(14-19)22(23,24)25/h3-8,13-14H,2,9-12,15H2,1H3,(H2,26,31)(H,27,28).
What are the key properties of 3-[[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]methyl]benzamide?
3-[[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]methyl]benzamide has a molecular weight of 433.48 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111234077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).